MMsINC Database Search


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MMsINC code: MMs00787309

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₃

SMILES:

Clc1ccccc1\C=C(/C(=O)N1CCN(CC1)C(OCC)=O)\c1ccccc1

InChI:

InChI=1/C22H23ClN2O3/c1-2-28-22(27)25-14-12-24(13-15-25)21(26)19(17-8-4-3-5-9-17)16-18-10-6-7-11-20(18)23/h3-11,16H,2,12-15H2,1H3/b19-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4395 kcal/mol

Physical Properties
Molecular Weight: 398.89 g/mol	logS: -5.06207	SlogP: 4.1813	Reactive groups: 0

Topological Properties
Globularity: 0.143919	Sterimol/B1: 3.57244	Sterimol/B2: 3.71606	Sterimol/B3: 5.62954
Sterimol/B4: 7.27329	Sterimol/L: 16.61

Surface and Volume Properties
Accessible surface: 656.699	Positive charged surface: 414.442	Negative charged surface: 242.258	Volume: 375
Hydrophobic surface: 570.843	Hydrophilic surface: 85.856

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.